8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one

C20H18F4N4O — CID 155523773

IUPAC8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H18F4N4O/c1-26-9-11-27(12-10-26)19-25-17-15(3-2-4-16(17)21)18(29)28(19)14-7-5-13(6-8-14)20(22,23)24/h2-8H,9-12H2,1H3
InChIKeyZJEPGNYUCZUYET-UHFFFAOYSA-N
MW406.38 g/mol
LogP3.30
Rot. Bonds2

About 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one

8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 155523773) has the molecular formula C20H18F4N4O and a molecular weight of 406.38 g/mol. Its IUPAC name is 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID155523773
Molecular FormulaC20H18F4N4O
Molecular Weight406.38 g/mol
Exact Mass406.14
IUPAC Name8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H18F4N4O/c1-26-9-11-27(12-10-26)19-25-17-15(3-2-4-16(17)21)18(29)28(19)14-7-5-13(6-8-14)20(22,23)24/h2-8H,9-12H2,1H3
InChIKeyZJEPGNYUCZUYET-UHFFFAOYSA-N
XLogP3.30
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one (CID 155523773) is 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one is CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is ZJEPGNYUCZUYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O/c1-26-9-11-27(12-10-26)19-25-17-15(3-2-4-16(17)21)18(29)28(19)14-7-5-13(6-8-14)20(22,23)24/h2-8H,9-12H2,1H3.
What are the key properties of 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 406.38 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 155523773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).